CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02532 (2807)

Formula C₈H₉N₅

MW 175.19

InChIKey LJBWEZVYRBKOCI-OUBFLUSYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.12

PSA 103.84

MR 52.7512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.91141

PM7_Total_Energy_ev -2034.86076

PM7_Electronic_Energy_ev -11381.2573

PM7_Dipole_Debye 3.1241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 197.44

PM7_COSMO_Volue_cubic_ang 197.38

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.3135

PM7_Electronigativity_ev 4.3135

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 2.620972284828849

OPENEYE_Name quinazoline-2,4,6-triamine

SMILES c1cc(cc2c1nc(nc2N)N)N

Canonical_SMILES Nc1ccc2c(c1)c(N)nc(n2)N

InChI 1/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)/f/h10-11H2

InChI_3D 1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,11,12,13,9,10/F:m/rA:22nCCCCCCCCNNNNNHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5d8;d7s8;s6;s7;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;-.8646,-1.0013,0;-1.2987,-.2519,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB02532

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02532.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02532.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02532.sdf

Formula	C₈H₉N₅
MW	175.19
InChIKey	LJBWEZVYRBKOCI-OUBFLUSYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.12
PSA	103.84
MR	52.7512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.91141
PM7_Total_Energy_ev	-2034.86076
PM7_Electronic_Energy_ev	-11381.2573
PM7_Dipole_Debye	3.1241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	197.44
PM7_COSMO_Volue_cubic_ang	197.38
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.3135
PM7_Electronigativity_ev	4.3135
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	2.620972284828849
OPENEYE_Name	quinazoline-2,4,6-triamine
SMILES	c1cc(cc2c1nc(nc2N)N)N
Canonical_SMILES	Nc1ccc2c(c1)c(N)nc(n2)N
InChI	1/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)/f/h10-11H2
InChI_3D	1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,11,12,13,9,10/F:m/rA:22nCCCCCCCCNNNNNHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5d8;d7s8;s6;s7;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;-.8646,-1.0013,0;-1.2987,-.2519,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB02532
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02532.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02532.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02532.sdf